 
data_55
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C36 H30 Cu N4 O6' 
_chemical_formula_sum 
 'C36 H30 Cu N4 O6' 
_chemical_formula_weight          678.18 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'  -1.9646   0.5888 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            29 
_space_group_name_H-M_alt         'P c a 21' 
_space_group_name_Hall            'P 2c -2ac' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 'x+1/2, -y, z' 
 '-x+1/2, y, z+1/2' 
  
_cell_length_a                    8.8955(3) 
_cell_length_b                    12.1896(3) 
_cell_length_c                    28.0133(8) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      3037.54(15) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2233 
_cell_measurement_theta_min       4.7720 
_cell_measurement_theta_max       73.2110 
  
_exptl_crystal_description        tablets 
_exptl_crystal_colour             Yellow 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.483 
_exptl_crystal_F_000              1404 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.181 
_exptl_crystal_size_mid           0.121 
_exptl_crystal_size_min           0.033 
_exptl_absorpt_coefficient_mu     1.480 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.858 
_exptl_absorpt_correction_T_max   0.954 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             6122 
_diffrn_reflns_av_unetI/netI      0.0619 
_diffrn_reflns_av_R_equivalents   0.0382 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        34 
_diffrn_reflns_theta_min          3.626 
_diffrn_reflns_theta_max          73.834 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.960 
_diffrn_measured_fraction_theta_full  0.987 
_diffrn_reflns_Laue_measured_fraction_max    0.960 
_diffrn_reflns_Laue_measured_fraction_full   0.987 
_diffrn_reflns_point_group_measured_fraction_max   0.684 
_diffrn_reflns_point_group_measured_fraction_full  0.719 
_reflns_number_total              4207 
_reflns_number_gt                 3544 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.394 
_reflns_Friedel_fraction_max      0.396 
_reflns_Friedel_fraction_full     0.437 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details 
; 
 Refined as a 2-component inversion twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0435P)²+0.6745P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.38(5) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          4207 
_refine_ls_number_parameters      427 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0533 
_refine_ls_R_factor_gt            0.0407 
_refine_ls_wR_factor_ref          0.1058 
_refine_ls_wR_factor_gt           0.0937 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu1 Cu 0.70032(8) 0.75445(6) 0.49911(4) 0.02081(17) Uani 1 1 d . . . . . 
N1 N 0.3788(5) 0.4155(3) 0.48908(16) 0.0233(10) Uani 1 1 d . . . . . 
N2 N 0.4273(5) 0.4891(3) 0.52355(16) 0.0201(9) Uani 1 1 d . . . . . 
C3 C 0.5087(5) 0.5732(4) 0.50453(19) 0.0179(10) Uani 1 1 d . . . . . 
O3 O 0.5664(4) 0.6493(3) 0.52964(13) 0.0233(8) Uani 1 1 d . . . . . 
C4 C 0.5086(6) 0.5540(4) 0.45451(19) 0.0196(11) Uani 1 1 d . . . . . 
C5 C 0.4251(6) 0.4554(4) 0.4484(2) 0.0227(11) Uani 1 1 d . . . . . 
H5A H 0.405414 0.422497 0.418349 0.027 Uiso 1 1 calc R U . . . 
C6 C 0.4058(6) 0.4670(4) 0.57371(19) 0.0223(11) Uani 1 1 d . . . . . 
H6A H 0.312269 0.424081 0.577915 0.027 Uiso 1 1 calc R U . . . 
H6B H 0.393169 0.537459 0.590854 0.027 Uiso 1 1 calc R U . . . 
C7 C 0.5355(6) 0.4045(4) 0.5957(2) 0.0242(11) Uani 1 1 d . . . . . 
C8 C 0.6170(7) 0.3261(4) 0.5698(2) 0.0288(12) Uani 1 1 d . . . . . 
H8A H 0.593571 0.314296 0.537143 0.035 Uiso 1 1 calc R U . . . 
C9 C 0.7304(7) 0.2657(5) 0.5907(2) 0.0339(13) Uani 1 1 d . . . . . 
H9A H 0.784742 0.213133 0.572521 0.041 Uiso 1 1 calc R U . . . 
C10 C 0.7639(7) 0.2826(5) 0.6383(2) 0.0312(12) Uani 1 1 d . . . . . 
C11 C 0.6888(7) 0.3610(5) 0.6647(2) 0.0333(13) Uani 1 1 d . . . . . 
H11A H 0.713258 0.372911 0.697355 0.040 Uiso 1 1 calc R U . . . 
C12 C 0.5747(7) 0.4233(5) 0.6422(2) 0.0335(13) Uani 1 1 d . . . . . 
H12A H 0.524435 0.479151 0.659719 0.040 Uiso 1 1 calc R U . . . 
O13 O 0.8741(5) 0.2156(4) 0.65721(18) 0.0437(11) Uani 1 1 d . . . . . 
C14 C 0.9010(9) 0.2237(6) 0.7069(2) 0.0428(15) Uani 1 1 d . . . . . 
H14A H 0.936686 0.297723 0.714488 0.064 Uiso 1 1 calc R U . . . 
H14B H 0.977364 0.169898 0.716234 0.064 Uiso 1 1 calc R U . . . 
H14C H 0.807566 0.209126 0.724297 0.064 Uiso 1 1 calc R U . . . 
C15 C 0.5766(6) 0.6242(4) 0.42162(19) 0.0178(10) Uani 1 1 d . . . . . 
O15 O 0.6413(4) 0.7135(3) 0.43258(13) 0.0210(7) Uani 1 1 d . . . . . 
C16 C 0.5737(6) 0.5952(4) 0.36944(19) 0.0203(10) Uani 1 1 d . . . . . 
C17 C 0.5112(6) 0.6655(4) 0.3362(2) 0.0281(11) Uani 1 1 d . . . . . 
H17A H 0.466874 0.732547 0.346287 0.034 Uiso 1 1 calc R U . . . 
C18 C 0.5133(8) 0.6378(5) 0.2877(2) 0.0341(13) Uani 1 1 d . . . . . 
H18A H 0.468593 0.685622 0.265023 0.041 Uiso 1 1 calc R U . . . 
C19 C 0.5794(8) 0.5421(6) 0.2728(2) 0.0402(15) Uani 1 1 d . . . . . 
H19A H 0.580780 0.523898 0.239809 0.048 Uiso 1 1 calc R U . . . 
C20 C 0.6447(8) 0.4718(5) 0.3060(2) 0.0379(14) Uani 1 1 d . . . . . 
H20A H 0.691486 0.405800 0.295818 0.046 Uiso 1 1 calc R U . . . 
C21 C 0.6409(7) 0.4986(5) 0.3545(2) 0.0295(12) Uani 1 1 d . . . . . 
H21A H 0.684604 0.450516 0.377319 0.035 Uiso 1 1 calc R U . . . 
N31 N 1.0202(5) 1.0944(3) 0.50933(16) 0.0240(10) Uani 1 1 d . . . . . 
N32 N 0.9677(5) 1.0221(3) 0.47508(16) 0.0219(9) Uani 1 1 d . . . . . 
C33 C 0.8964(5) 0.9328(4) 0.4942(2) 0.0197(10) Uani 1 1 d . . . . . 
O33 O 0.8391(4) 0.8569(3) 0.46901(14) 0.0245(8) Uani 1 1 d . . . . . 
C34 C 0.9064(6) 0.9473(4) 0.54498(19) 0.0199(10) Uani 1 1 d . . . . . 
C35 C 0.9828(6) 1.0501(4) 0.5501(2) 0.0220(11) Uani 1 1 d . . . . . 
H35A H 1.004067 1.082766 0.580190 0.026 Uiso 1 1 calc R U . . . 
C36 C 0.9973(6) 1.0429(4) 0.4250(2) 0.0221(10) Uani 1 1 d . . . . . 
H36A H 1.028909 0.973387 0.409688 0.027 Uiso 1 1 calc R U . . . 
H36B H 1.082305 1.095047 0.422448 0.027 Uiso 1 1 calc R U . . . 
C37 C 0.8645(6) 1.0892(4) 0.3975(2) 0.0218(11) Uani 1 1 d . . . . . 
C38 C 0.7706(6) 1.1693(4) 0.4164(2) 0.0236(11) Uani 1 1 d . . . . . 
H38A H 0.789137 1.196601 0.447645 0.028 Uiso 1 1 calc R U . . . 
C39 C 0.6496(6) 1.2100(4) 0.3903(2) 0.0251(11) Uani 1 1 d . . . . . 
H39A H 0.584575 1.263365 0.403872 0.030 Uiso 1 1 calc R U . . . 
C40 C 0.6246(6) 1.1717(4) 0.34402(19) 0.0251(11) Uani 1 1 d . . . . . 
C41 C 0.7215(6) 1.0947(4) 0.3244(2) 0.0253(12) Uani 1 1 d . . . . . 
H41A H 0.706790 1.070286 0.292585 0.030 Uiso 1 1 calc R U . . . 
C42 C 0.8388(6) 1.0537(5) 0.3510(2) 0.0265(12) Uani 1 1 d . . . . . 
H42A H 0.903409 1.000180 0.337306 0.032 Uiso 1 1 calc R U . . . 
O43 O 0.5060(4) 1.2017(3) 0.31557(15) 0.0315(9) Uani 1 1 d . . . . . 
C44 C 0.3832(7) 1.2574(5) 0.3386(2) 0.0383(14) Uani 1 1 d . . . . . 
H44A H 0.296186 1.258784 0.317132 0.057 Uiso 1 1 calc R U . . . 
H44B H 0.413195 1.332663 0.346279 0.057 Uiso 1 1 calc R U . . . 
H44C H 0.356480 1.218533 0.368026 0.057 Uiso 1 1 calc R U . . . 
C45 C 0.8516(6) 0.8694(4) 0.57769(19) 0.0220(11) Uani 1 1 d . . . . . 
O45 O 0.7722(4) 0.7889(3) 0.56451(13) 0.0215(7) Uani 1 1 d . . . . . 
C46 C 0.8830(7) 0.8780(4) 0.63001(19) 0.0242(11) Uani 1 1 d . . . . . 
C47 C 1.0145(7) 0.9258(4) 0.6475(2) 0.0329(13) Uani 1 1 d . . . . . 
H47A H 1.087734 0.954497 0.626206 0.040 Uiso 1 1 calc R U . . . 
C48 C 1.0368(9) 0.9308(5) 0.6968(2) 0.0415(16) Uani 1 1 d . . . . . 
H48A H 1.124733 0.964834 0.709131 0.050 Uiso 1 1 calc R U . . . 
C49 C 0.9324(9) 0.8868(5) 0.7279(2) 0.0434(17) Uani 1 1 d . . . . . 
H49A H 0.947627 0.891442 0.761413 0.052 Uiso 1 1 calc R U . . . 
C50 C 0.8066(8) 0.8365(6) 0.7101(2) 0.0436(16) Uani 1 1 d . . . . . 
H50A H 0.735913 0.804744 0.731392 0.052 Uiso 1 1 calc R U . . . 
C51 C 0.7811(7) 0.8313(5) 0.6613(2) 0.0354(13) Uani 1 1 d . . . . . 
H51A H 0.693865 0.795634 0.649433 0.042 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Cu1 O3 1.948(4) . ? 
Cu1 O33 1.948(4) . ? 
Cu1 O45 1.985(4) . ? 
Cu1 O15 2.000(4) . ? 
Cu1 N31 2.458(4) 3_475 ? 
Cu1 N1 2.626(4) 3_565 ? 
N1 C5 1.304(7) . ? 
N1 N2 1.386(6) . ? 
N2 C3 1.364(6) . ? 
N2 C6 1.443(7) . ? 
C3 O3 1.271(6) . ? 
C3 C4 1.421(7) . ? 
C4 C15 1.396(7) . ? 
C4 C5 1.423(7) . ? 
C6 C7 1.514(8) . ? 
C7 C12 1.369(8) . ? 
C7 C8 1.401(8) . ? 
C8 C9 1.378(8) . ? 
C9 C10 1.382(8) . ? 
C10 O13 1.382(7) . ? 
C10 C11 1.383(8) . ? 
C11 C12 1.416(9) . ? 
O13 C14 1.415(8) . ? 
C15 O15 1.268(6) . ? 
C15 C16 1.504(7) . ? 
C16 C17 1.382(8) . ? 
C16 C21 1.385(8) . ? 
C17 C18 1.400(8) . ? 
C18 C19 1.372(9) . ? 
C19 C20 1.393(9) . ? 
C20 C21 1.397(8) . ? 
N31 C35 1.308(7) . ? 
N31 N32 1.385(6) . ? 
N32 C33 1.369(6) . ? 
N32 C36 1.451(7) . ? 
C33 O33 1.270(6) . ? 
C33 C34 1.436(8) . ? 
C34 C45 1.407(7) . ? 
C34 C35 1.433(7) . ? 
C36 C37 1.518(8) . ? 
C37 C38 1.390(7) . ? 
C37 C42 1.392(8) . ? 
C38 C39 1.393(8) . ? 
C39 C40 1.396(8) . ? 
C40 O43 1.371(7) . ? 
C40 C41 1.387(8) . ? 
C41 C42 1.375(8) . ? 
O43 C44 1.439(7) . ? 
C45 O45 1.265(6) . ? 
C45 C46 1.496(7) . ? 
C46 C51 1.384(9) . ? 
C46 C47 1.396(8) . ? 
C47 C48 1.397(8) . ? 
C48 C49 1.381(11) . ? 
C49 C50 1.371(11) . ? 
C50 C51 1.385(9) . ? 
  
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O3 Cu1 O33 178.37(18) . . ? 
O3 Cu1 O45 86.06(15) . . ? 
O33 Cu1 O45 93.43(15) . . ? 
O3 Cu1 O15 94.83(15) . . ? 
O33 Cu1 O15 85.58(16) . . ? 
O45 Cu1 O15 175.91(16) . . ? 
O3 Cu1 N31 92.49(15) . 3_475 ? 
O33 Cu1 N31 89.02(16) . 3_475 ? 
O45 Cu1 N31 86.78(15) . 3_475 ? 
O15 Cu1 N31 97.17(15) . 3_475 ? 
O3 Cu1 N1 84.12(15) . 3_565 ? 
O33 Cu1 N1 94.38(15) . 3_565 ? 
O45 Cu1 N1 94.08(14) . 3_565 ? 
O15 Cu1 N1 82.05(14) . 3_565 ? 
N31 Cu1 N1 176.43(16) 3_475 3_565 ? 
C5 N1 N2 105.6(4) . . ? 
C3 N2 N1 112.3(4) . . ? 
C3 N2 C6 126.2(4) . . ? 
N1 N2 C6 121.1(4) . . ? 
O3 C3 N2 123.1(5) . . ? 
O3 C3 C4 131.8(5) . . ? 
N2 C3 C4 105.1(4) . . ? 
C3 O3 Cu1 118.9(3) . . ? 
C15 C4 C3 123.3(4) . . ? 
C15 C4 C5 131.7(5) . . ? 
C3 C4 C5 104.9(5) . . ? 
N1 C5 C4 112.0(5) . . ? 
N2 C6 C7 112.9(5) . . ? 
C12 C7 C8 118.4(5) . . ? 
C12 C7 C6 119.8(5) . . ? 
C8 C7 C6 121.8(5) . . ? 
C9 C8 C7 121.6(5) . . ? 
C8 C9 C10 119.1(6) . . ? 
C9 C10 O13 115.9(5) . . ? 
C9 C10 C11 121.1(6) . . ? 
O13 C10 C11 123.0(6) . . ? 
C10 C11 C12 118.6(6) . . ? 
C7 C12 C11 121.1(6) . . ? 
C10 O13 C14 117.1(5) . . ? 
O15 C15 C4 124.3(5) . . ? 
O15 C15 C16 116.4(4) . . ? 
C4 C15 C16 119.3(4) . . ? 
C15 O15 Cu1 124.0(3) . . ? 
C17 C16 C21 119.9(5) . . ? 
C17 C16 C15 121.0(5) . . ? 
C21 C16 C15 119.1(5) . . ? 
C16 C17 C18 119.9(5) . . ? 
C19 C18 C17 120.5(6) . . ? 
C18 C19 C20 119.8(6) . . ? 
C19 C20 C21 119.7(6) . . ? 
C16 C21 C20 120.2(5) . . ? 
C35 N31 N32 104.9(4) . . ? 
C35 N31 Cu1 125.3(4) . 3_575 ? 
N32 N31 Cu1 128.1(3) . 3_575 ? 
C33 N32 N31 113.1(4) . . ? 
C33 N32 C36 127.0(5) . . ? 
N31 N32 C36 119.9(4) . . ? 
O33 C33 N32 123.2(5) . . ? 
O33 C33 C34 131.7(5) . . ? 
N32 C33 C34 105.1(4) . . ? 
C33 O33 Cu1 118.7(4) . . ? 
C45 C34 C35 133.5(5) . . ? 
C45 C34 C33 122.7(5) . . ? 
C35 C34 C33 103.7(4) . . ? 
N31 C35 C34 113.2(5) . . ? 
N32 C36 C37 114.5(5) . . ? 
C38 C37 C42 118.5(5) . . ? 
C38 C37 C36 122.3(5) . . ? 
C42 C37 C36 119.1(5) . . ? 
C37 C38 C39 120.9(5) . . ? 
C38 C39 C40 119.5(5) . . ? 
O43 C40 C41 115.4(5) . . ? 
O43 C40 C39 125.0(5) . . ? 
C41 C40 C39 119.6(5) . . ? 
C42 C41 C40 120.3(5) . . ? 
C41 C42 C37 121.2(5) . . ? 
C40 O43 C44 116.7(4) . . ? 
O45 C45 C34 121.8(5) . . ? 
O45 C45 C46 116.4(5) . . ? 
C34 C45 C46 121.8(5) . . ? 
C45 O45 Cu1 127.9(3) . . ? 
C51 C46 C47 119.9(5) . . ? 
C51 C46 C45 118.1(5) . . ? 
C47 C46 C45 122.0(5) . . ? 
C46 C47 C48 119.0(6) . . ? 
C49 C48 C47 120.7(6) . . ? 
C50 C49 C48 119.5(6) . . ? 
C49 C50 C51 120.9(7) . . ? 
C46 C51 C50 119.9(6) . . ? 
  
_refine_diff_density_max    0.386 
_refine_diff_density_min   -0.373 
_refine_diff_density_rms    0.060 
  
  
  
#===END

